Dimethylformamide → 4-[4-(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-benzoylamino]-piperidine-1-carboxylic acid tert-butyl ester

HRID 93765Notes

Reaction equation

HRID 93765 reaction equation
[CH3:32][CH2:33][N:34]([CH2:35][CH3:36])[CH2:37][CH3:38].[CH3:46][N:47]([C:48]([N:49]([CH3:50])[CH3:51])=[N+:52]1[c:53]2[c:54]([n:55][cH:56][cH:57][cH:58]2)[N+:59]([O-:60])=[N:61]1)[CH3:62].[CH3:63][C:64]([CH3:65])([CH3:66])[O:67][C:68](=[O:69])[N:70]1[CH2:71][CH2:72][CH:73]([NH2:76])[CH2:74][CH2:75]1.[CH3:80][N:81]([CH3:82])[CH:83]=[O:84].[CH:1]1([N:7]2[c:8]3[c:9]([cH:18][n:19][c:20]([NH:22][c:23]4[cH:24][cH:25][c:26]([C:27](=[O:28])[OH:29])[cH:30][cH:31]4)[n:21]3)[N:10]([CH3:17])[C:11](=[O:16])[C:12]([F:14])([F:15])[CH2:13]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1.[Cl:77][CH2:78][Cl:79].[P-:39]([F:40])([F:41])([F:42])([F:43])([F:44])[F:45]>>[CH:1]1([N:7]2[c:8]3[c:9]([cH:18][n:19][c:20]([NH:22][c:23]4[cH:24][cH:25][c:26]([C:27](=[O:28])[NH:76][CH:73]5[CH2:72][CH2:71][N:70]([C:68]([O:67][C:64]([CH3:63])([CH3:65])[CH3:66])=[O:69])[CH2:75][CH2:74]5)[cH:30][cH:31]4)[n:21]3)[N:10]([CH3:17])[C:11](=[O:16])[C:12]([F:14])([F:15])[CH2:13]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1

Participants

8

Reactant 7

HCID 6228DimethylformamideHCID 6344DichloromethaneHCID 8471TriethylamineHCID 9886HexafluorophosphateHCID 12682914-Amino-1-Boc-piperidineHCID 580150954-(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-benzoic acidHCID 178484291HCID 178484291, compound

Product 1

HCID 580149764-[4-(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-benzoylamino]-piperidine-1-carboxylic acid tert-butyl ester

Sources & evidence

ORD record
ord-5b3ac90304f740cdb5e97b2be5070693
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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